6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-prop-2-ynoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C35H42N2O7S — CID 87593325

About 6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-prop-2-ynoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-prop-2-ynoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 87593325) has the molecular formula C35H42N2O7S and a molecular weight of 634.79 g/mol. Its IUPAC name is 6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-prop-2-ynoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-prop-2-ynoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 87593325
• Molecular Formula: C35H42N2O7S
• Molecular Weight: 634.79 g/mol
• Exact Mass: 634.27
• IUPAC Name: 6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-prop-2-ynoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: C#CCO[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H](OCc2ccc3c(c2)N(CCCOC)CCO3)[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C35H42N2O7S/c1-5-19-42-33-23-37(45(38,39)30-14-7-26(2)8-15-30)24-34(35(33)28-10-12-29(41-4)13-11-28)44-25-27-9-16-32-31(22-27)36(18-21-43-32)17-6-20-40-3/h1,7-16,22,33-35H,6,17-21,23-25H2,2-4H3/t33-,34+,35-/m1/s1
• InChIKey: RBACOGICXJWTRZ-GVBYMILNSA-N
• XLogP: 4.63
• TPSA: 86.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.79
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-prop-2-ynoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-prop-2-ynoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 87593325) is 6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-prop-2-ynoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-prop-2-ynoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-prop-2-ynoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is C#CCO[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H](OCc2ccc3c(c2)N(CCCOC)CCO3)[C@@H]1c1ccc(OC)cc1.

What is the InChIKey of 6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-prop-2-ynoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The InChIKey is RBACOGICXJWTRZ-GVBYMILNSA-N. The full InChI is InChI=1S/C35H42N2O7S/c1-5-19-42-33-23-37(45(38,39)30-14-7-26(2)8-15-30)24-34(35(33)28-10-12-29(41-4)13-11-28)44-25-27-9-16-32-31(22-27)36(18-21-43-32)17-6-20-40-3/h1,7-16,22,33-35H,6,17-21,23-25H2,2-4H3/t33-,34+,35-/m1/s1.

What are the key properties of 6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-prop-2-ynoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-prop-2-ynoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 634.79 g/mol, XLogP of 4.63, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,4R,5S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-prop-2-ynoxypiperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 87593325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).